Molecule

ID:30942

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClNO₃
Molecular Mass
229.66018
Exact Mass
229.05057093
Charge
0
InChI
InChI=1S/C10H12ClNO3/c1-15-9-3-2-6(4-7(9)11)8(12)5-10(13)14/h2-4,8H,5,12H2,1H3,(H,13,14)
InChIKey
JTMCTXSKEUTZNI-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1Cl)C(CC(=O)O)N
Isomeric Smiles
C(C(=O)O)C(c1cc(c(cc1)OC)Cl)N
Calculated Properties
JChem
Acid pKa
3.2649403
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.9444947
LogD (pH = 7.4)
-0.94426495
Log P
-0.94318694
Molar Refractivity
56.2536
Polarizability
22.347523
Polar Surface Area
72.55
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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